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Calculated Electron Affininty for SiCl (Clorosilylidyne)

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Please note! These calculated electron affinity energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Electron Affinities in eV
Methods with predefined basis sets
composite G2 1.219
G3 1.296
G3B3 1.300
G4 0.567
CBS-Q 1.247

Electron Affinities in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF -4.283 1.410 0.794 1.452 0.882 0.882 1.051 1.000 1.000 0.730   0.898 0.789 0.763 0.837 1.019 0.910 0.889   0.909
density functional LSDA -3.747     1.884 1.523     1.744                        
BLYP -4.326 1.122 0.728 1.208 0.860 0.860 1.215 1.104 1.104 0.776     0.747 0.871            
B1B95 -3.968   0.922 1.443 1.019 1.019 1.259 1.183 1.183 0.913     0.926 0.967   1.250 1.174      
B3LYP -4.003 1.424 0.976 1.494 1.094 1.094 1.383 1.301 1.301 0.996   1.188 0.991 1.075 1.191 1.374 1.304 1.285    
B3LYPultrafine         1.094                              
B3PW91 -3.858 1.611 1.153 1.643 1.238 1.238 1.455 1.400 1.400 1.130     1.150 1.194            
mPW1PW91 -3.847 1.627 1.157 1.658 1.241 1.241 1.456 1.394 1.394 1.128     1.153 1.186            
M06-2X     0.977   1.083           1.219                  
PBEPBE -4.119 1.411 1.003 1.470 1.113 1.113 1.400 1.308 1.308 1.019     1.010 1.091            
PBE1PBE         1.220                              
HSEh1PBE   1.585     1.210   1.437             1.158            
TPSSh         1.209   1.419     1.102       1.155            
wB97X-D     1.058   1.140   1.359   1.286     1.187 0.321 1.091     1.266      
B97D3   1.369     1.037   1.297   1.214   1.203 1.110   1.032     1.243      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 -4.650 1.166 0.664 1.250 0.797 0.797 1.043 0.957 0.957 0.940   0.911 0.824 1.006 1.159 1.287 1.257 1.257    
MP2=FULL -4.673 1.164 0.655 1.248 0.788 0.788 1.034 0.948 0.948 0.911     0.818 0.981 1.139     1.231 0.949  
MP3         0.792                              
MP3=FULL         0.783   1.028                          
MP4         0.745                              
B2PLYP         0.921                 0.977            
Configuration interaction CID   1.153 0.669 1.238 0.793     0.944                        
CISD   1.132 0.665 1.219 0.786     0.938                        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.092 0.632 1.186 0.761 0.761 1.011 0.921 0.921 0.941     0.811 1.012            
QCISD(T)         0.735               0.782 1.015   1.280 1.273      
Coupled Cluster CCD   1.127 0.638 1.218 0.772 0.772 1.014 0.930 0.930 0.944     0.822 1.015   1.279 1.246      
CCSD         0.767                              
CCSD(T)                         0.786 1.019   1.283 1.276      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.520 0.883 1.533 0.925 1.417 1.286     0.761
density functional B3LYP 1.606 1.158 1.596 1.167 1.466 1.321     1.077
PBEPBE                 1.093
Moller Plesset perturbation MP2 1.295 0.913 1.346 0.970 1.122 1.027     1.016
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.